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0fac27b758
* PW_HFX: add short range interaction potentials * Refactoring of PW HFX routine * Lu PP fix last droped line
184 lines
5.4 KiB
Text
184 lines
5.4 KiB
Text
# Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments
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# Jun-Bo Lu, David C. Cantu, Manh-Thuong Nguyen, Jun Li, Vassiliki-Alexandra Glezakoui, Roger Rousseau
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# J. Chem. Theory Comput. 2019, 15, 11, 5987-5997
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# https://doi.org/10.1021/acs.jctc.9b00553
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# Supporting Information
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# Norm-conserving pseudopotentials and basis sets to explore
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# Lanthanide chemistry in complex environments
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# Jun-Bo Lu, David C. Cantub , Manh-Thuong Nguyen, Jun Lia, Vassiliki-Alexandra Glezakou, Roger Rousseau
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#
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# Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering
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# of the Ministry of Education, Tsinghua University, Beijing 100084, China
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#
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# Chemical and Materials Engineering, University of Nevada, Reno, Reno, Nevada 89557, USA
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#
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# Basic and Applied Molecular Foundations, Pacific Northwest National Laboratory, P.O. Box 999,
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# Richland, Washington 99352, USA
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# Corresponding authors: junli@tsinghua.edu.cn, vanda.glezakou@pnnl.gov, roger.rousseau@pnnl.gov
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La GTH-PBE-q11
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4 6 1 0
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0.536621886 2 20.187083390 -1.461153313
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4
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0.541927081 2 1.342431782 0.450502384
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-1.181781197
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0.478778498 3 0.979802043 0.376291820 0.008876396
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-0.824267358 -0.021005386
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0.029857280
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0.626441601 1 0.328796868
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0.300352697 1 -18.352319697
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Ce GTH-PBE-q12
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4 6 1 1
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0.539004680 2 18.85114190 -0.77960224
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4
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0.498081460 2 1.19529290 0.62204575
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-1.62871685
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0.47069322 2 1.18088300 0.55487102
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-1.53066452
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0.65606409 1 0.07990999
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0.30705426 1 -17.32458585
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Pr GTH-PBE-q13
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4 6 0 3
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0.532486240 2 18.514048206 -0.582682182
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4
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0.524682347 2 1.598493376 0.440830770
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-1.719989118
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0.461080992 2 0.890293235 0.917885701
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-1.989243896
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0.571698543 1 0.017967543
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0.301480737 1 -17.898484476
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Nd GTH-PBE-q14
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4 6 0 4
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0.531351369 2 18.007481210 -0.707850932
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4
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0.494947486 2 1.730672873 0.811897086
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-2.169289264
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0.483476215 2 0.754160538 0.658311314
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-1.583172072
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0.380970008 1 0.043574337
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0.294938171 1 -18.499650577
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Pm GTH-PBE-q15
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4 6 0 5
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0.528636435 2 18.245839784 -0.486314424
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4
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0.484664155 2 1.282682334 0.959291011
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-2.495974035
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0.472066166 2 0.193983187 0.667699003
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-1.597663074
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0.473753437 1 -0.430483026
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0.291785846 1 -19.326738513
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Sm GTH-PBE-q16
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4 6 0 6
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0.525294147 2 17.251599705 -0.531859084
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4
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0.479541125 2 1.730666754 1.009862710
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-2.661213312
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0.489714555 2 -0.091063341 0.465485746
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-1.109941887
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0.470798767 1 -0.410255744
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0.284444333 1 -19.973327048
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Eu GTH-PBE-q17
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4 6 0 7
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0.522100054 2 17.359358474 -0.648460166
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4
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0.468993404 2 1.776114604 1.117935246
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-2.917719665
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0.445886269 2 0.500415952 0.890257661
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-2.117280466
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0.489972387 1 -0.425678559
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0.278525768 1 -20.949306600
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Gd GTH-PBE-q18
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4 6 1 7
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0.517500043 2 17.556643024 -0.667762780
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4
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0.462629406 2 1.481423675 1.139411985
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-2.993835804
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0.457796465 2 -0.173373434 0.619844494
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-1.515130079
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0.484114514 1 -0.566029370
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0.273335071 1 -21.965466277
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Tb GTH-PBE-q29
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4 6 10 9
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0.500000000 1 -7.272801776
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4
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0.259166302 2 229.865072125 -254.613943211
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295.196064370
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0.270251357 2 398.718952272 -233.124922698
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168.561767849
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0.245407837 1 -13.288686713
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0.180455163 1 -33.908357345
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Dy GTH-PBE-q30
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4 6 10 10
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0.500000000 1 -7.465003311
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4
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0.252286021 2 233.922888625 -255.562057179
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292.904849233
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0.266723795 2 390.748247766 -235.364530025
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169.923036441
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0.252493399 1 -13.041564434
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0.180670438 1 -34.118812490
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Ho GTH-PBE-q31
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4 6 10 11
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0.500000000 1 -7.070002029
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4
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0.242339356 2 237.963483100 -257.518622800
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293.321138600
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0.261022150 2 434.742743633 -250.778942067
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168.922458067
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0.259084819 1 -13.212357286
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0.183863195 1 -33.334176813
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Er GTH-PBE-q32
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4 6 10 12
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0.500000000 1 -8.440641881
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4
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0.240632456 2 229.192874000 -251.217461600
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288.569581400
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0.262955148 2 452.933664300 -246.816963067
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158.044670000
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0.251742832 1 -14.143079042
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0.175943441 1 -37.369242337
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Tm GTH-PBE-q33
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4 6 10 13
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0.500000000 1 -7.820984622
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4
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0.229824520 2 237.571048959 -252.425857659
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284.841129864
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0.245648958 2 439.356463332 -234.946254129
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160.668667820
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0.268822896 1 -13.225193664
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0.180076023 1 -35.800235126
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Yb GTH-PBE-q34
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4 6 10 14
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0.500000000 1 -7.857588330
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4
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0.217536443 2 261.367665552 -258.017370096
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284.373264272
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0.278341463 2 452.078741970 -249.539240792
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147.629693880
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0.269939733 1 -13.844248648
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0.185203058 1 -33.857938124
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Lu GTH-PBE-q35
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4 6 11 14
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0.490000000 1 -8.165545656
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4
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0.220945258 2 317.613963120 -245.012664370
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227.382408876
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0.252847006 2 515.381490011 -256.956789586
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148.927676699
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0.222838425 1 -20.524328427
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0.184835572 1 -34.437891752
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